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pair_lj_charmm_coul_msm.h
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Fri, Jun 28, 08:41

pair_lj_charmm_coul_msm.h
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/* -*- c++ -*- ----------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#ifdef PAIR_CLASS
PairStyle(lj/charmm/coul/msm,PairLJCharmmCoulMSM)
#else
#ifndef LMP_PAIR_LJ_CHARMM_COUL_MSM_H
#define LMP_PAIR_LJ_CHARMM_COUL_MSM_H
#include "pair_lj_charmm_coul_long.h"
namespace LAMMPS_NS {
class PairLJCharmmCoulMSM : public PairLJCharmmCoulLong {
public:
PairLJCharmmCoulMSM(class LAMMPS *);
virtual ~PairLJCharmmCoulMSM();
virtual void compute(int, int);
virtual double single(int, int, int, int, double, double, double, double &);
virtual void compute_outer(int, int);
virtual void *extract(const char *, int &);
protected:
int nmax;
double **ftmp;
};
}
#endif
#endif
/* ERROR/WARNING messages:
E: Must use 'kspace_modify pressure/scalar no' to obtain per-atom virial with kspace_style MSM
The kspace scalar pressure option cannot be used to obtain per-atom virial.
E: Must use 'kspace_modify pressure/scalar no' for rRESPA with kspace_style MSM
The kspace scalar pressure option cannot (yet) be used with rRESPA.
*/

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